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Effect of Pd Doping on Water Dissociation on ZnO(11(2)over-bar0) Surface
Gu Xiangkui; Ding Wuchen; Huang Chuanqi; Li Weixue
关键词Palladium Doping Zinc Oxide Water Dissociation Density Functional Theory
刊名CHINESE JOURNAL OF CATALYSIS
2012-08-01
DOI10.3724/SP.J.1088.2012.20526
33期:8页:1427-1431
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences ; Technology
类目[WOS]Chemistry, Applied ; Chemistry, Physical ; Engineering, Chemical
研究领域[WOS]Chemistry ; Engineering
关键词[WOS]TOTAL-ENERGY CALCULATIONS ; ELASTIC BAND METHOD ; GAS SHIFT REACTION ; WAVE BASIS-SET ; ZNO(10(1)OVER-BAR0) SURFACE ; SADDLE-POINTS ; ADSORPTION ; METALS ; PATHS
英文摘要Water monomer adsorption and dissociation on clean and Pd-doped ZnO(11 (2) over bar0) surface were investigated by using density functional theory calculations. It was found that water monomer on clean ZnO(11 (2) over bar0) prefers the molecular adsorption rather than dissociation. However, its dissociation on Pd-doped ZnO became exothermic with reaction energy of -0.21 eV and kinetically facile with barrier of 0.36 eV, due to enhanced bonding strength of the product OH and H.
语种英语
WOS记录号WOS:000307624400027
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被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138059
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China
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GB/T 7714
Gu Xiangkui,Ding Wuchen,Huang Chuanqi,et al. Effect of Pd Doping on Water Dissociation on ZnO(11(2)over-bar0) Surface[J]. CHINESE JOURNAL OF CATALYSIS,2012,33(8):1427-1431.
APA Gu Xiangkui,Ding Wuchen,Huang Chuanqi,&Li Weixue.(2012).Effect of Pd Doping on Water Dissociation on ZnO(11(2)over-bar0) Surface.CHINESE JOURNAL OF CATALYSIS,33(8),1427-1431.
MLA Gu Xiangkui,et al."Effect of Pd Doping on Water Dissociation on ZnO(11(2)over-bar0) Surface".CHINESE JOURNAL OF CATALYSIS 33.8(2012):1427-1431.
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